GENERAL INFO

Title: /3j-brettphos/3j-brettphos-13-t1 3j-brettphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1088
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 C10 2.398766
Pd1 C9 2.306537
Pd1 O2 1.988952
Pd1 O4 2.092603
Pd1 P28 2.313351
O2 H3 0.979375
O4 H6 0.984604
O4 B7 1.568677
O5 H26 0.972200
O5 B7 1.459068
B7 C9 1.646778
B7 O8 1.440296
O8 H27 0.973320
C9 C10 1.416700
C9 C11 1.442307
C10 C14 1.439579
C10 H21 1.102342
C11 C12 1.379271
C11 H19 1.100374
C12 H20 1.102120
C12 C13 1.436993
C13 C18 1.423420
C13 C14 1.440319
C14 C15 1.420201
C15 H24 1.100350
C15 C16 1.390307
C16 H25 1.100487
C16 C17 1.417703
C17 H22 1.100579
C17 C18 1.390220
C18 H23 1.101374
P28 C46 1.874401
P28 C29 1.873714
P28 C63 1.867103
C29 H42 1.110009
C29 C43 1.543299
C29 C30 1.543759
C30 H41 1.109089
C30 H40 1.105763
C30 C31 1.535374
C31 C34 1.533153
C31 H32 1.110530
C31 H33 1.114627
C34 H35 1.110841
C34 H36 1.112496
C34 C37 1.533456
C37 H38 1.115162
C37 H39 1.110739
C37 C43 1.534217
C43 H45 1.107084
C43 H44 1.109781
C46 C47 1.538438
C46 C60 1.537164
C46 H59 1.110911
C47 C48 1.534426
C47 H58 1.112163
C47 H57 1.108560
C48 C51 1.532336
C48 H50 1.113023
C48 H49 1.110040
C51 H52 1.110566
C51 H53 1.113732
C51 C54 1.533209
C54 C60 1.537537
C54 H56 1.110749
C54 H55 1.112700
C60 H61 1.110884
C60 H62 1.108646
C63 C80 1.419020
C63 C64 1.430829
C64 O75 1.363774
C64 C65 1.401710
C65 H66 1.097240
C65 C67 1.400085
C67 H68 1.097471
C67 C69 1.399947
C69 C80 1.426610
C69 O70 1.368196
O70 C71 1.414167
C71 H72 1.105516
C71 H74 1.113320
C71 H73 1.113437
O75 C76 1.412621
C76 H79 1.112742
C76 H78 1.105940
C76 H77 1.113118
C80 C81 1.501931
C81 C82 1.421198
C81 C108 1.426504
C82 C83 1.529188
C82 C93 1.411217
C83 C89 1.537518
C83 H88 1.110427
C83 C84 1.541869
C84 H87 1.109648
C84 H85 1.104920
C84 H86 1.110131
C89 H91 1.109061
C89 H90 1.106956
C89 H92 1.109339
C93 H94 1.099248
C93 C95 1.405508
C95 C98 1.524012
C95 C96 1.406253
C96 H97 1.100904
C96 C108 1.404731
C98 H99 1.114184
C98 C100 1.533096
C98 C104 1.541087
C100 H103 1.110535
C100 H102 1.109681
C100 H101 1.108933
C104 H106 1.108518
C104 H105 1.109560
C104 H107 1.110011
C108 C109 1.528399
C109 C115 1.533494
C109 H110 1.110386
C109 C111 1.542711
C111 H112 1.110478
C111 H114 1.109469
C111 H113 1.104426
C115 H118 1.109282
C115 H116 1.109881
C115 H117 1.106541

Solvation input

CPCM Dielectric -0.01764082Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2691.44771797 Eh
Nuclear Repulsion 9536.15307731 Eh
Electronic Energy -12227.60079528 Eh
One Electron Energy -22740.81484796 Eh
Two Electron Energy 10513.21405268 Eh
Potential Energy -5293.89071626 Eh
Kinetic Energy 2602.44299829 Eh
Virial Ratio 2.03420045
MP2 Energy -2695.94222813 Eh
Dispersion correction -0.114071653 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 97.13571 -94.23687 2.89884
y -36.53356 36.39832 -0.13524
z 9.62898 -8.62030 1.00868
μ [Debye] 7.80915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.44771797 Eh
CPCM Dielectric -0.01764082 Eh
Nuclear Repulsion 9536.15307731 Eh
MP2 Energy -2695.94222813 Eh
Dispersion correction -0.114071653 Eh

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